Charge-controlled switchable CO 2 capture and gas separation using BC 3 nanosheets.

The technique of CO 2 capture and separation using charge-modulated sorbent materials holds promise for reducing CO 2 emissions. Density functional theory with long-range dispersion correction has been used to study the adsorption of CO 2 , H 2 , CH 4 , and N 2 on BC 3 nanosheets with/without charge injections. We find that CO 2 is weakly adsorbed on pristine BC 3 , but injection of 3 negative charges (3 e) can change the adsorption to chemical adsorption. Removing the charge results in the release of CO 2 without any energy barrier. A high capacity of 4.30 × 10 14 cm -2 can be achieved with 5 e charge injection, and CO 2 molecules could automatically desorb after charge removal. Additionally, negatively charged BC 3 exhibits high selectivity for separating CO 2 from other industrial gases such as CH 4 , H 2 , and N 2 . Our findings provide useful guidance for the development of switchable CO 2 capture and storage materials.